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MMsINC code: MMs01464472

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSC2=Nc3c(cccc3)C(=O)N2CC=C)ccc1

InChI:

InChI=1/C19H16ClN3O2S/c1-2-10-23-18(25)15-8-3-4-9-16(15)22-19(23)26-12-17(24)21-14-7-5-6-13(20)11-14/h2-9,11H,1,10,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4333 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.36025	SlogP: 4.3412	Reactive groups: 0

Topological Properties
Globularity: 0.0210351	Sterimol/B1: 2.097	Sterimol/B2: 2.39458	Sterimol/B3: 3.69372
Sterimol/B4: 10.1061	Sterimol/L: 18.0748

Surface and Volume Properties
Accessible surface: 634.169	Positive charged surface: 333.351	Negative charged surface: 300.818	Volume: 344
Hydrophobic surface: 483.22	Hydrophilic surface: 150.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.